1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one

C35H42N6O2 — CID 133073163

About 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one (PubChem CID 133073163) has the molecular formula C35H42N6O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
• PubChem CID: 133073163
• Molecular Formula: C35H42N6O2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCn2ccnc2C(C)C)Cc2cc(-c3cccnc3)ccc21
• InChI: InChI=1S/C35H42N6O2/c1-27(2)35-37-16-20-39(35)19-14-34(43)40-22-21-38(25-29-9-5-4-6-10-29)17-8-18-41(28(3)42)33-13-12-30(23-32(33)26-40)31-11-7-15-36-24-31/h4-7,9-13,15-16,20,23-24,27H,8,14,17-19,21-22,25-26H2,1-3H3
• InChIKey: NILCKJUXIOQPAC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?

The IUPAC name of 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one (CID 133073163) is 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one.

What is the SMILES notation for 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?

The canonical SMILES for 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCn2ccnc2C(C)C)Cc2cc(-c3cccnc3)ccc21.

What is the InChIKey of 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?

The InChIKey is NILCKJUXIOQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O2/c1-27(2)35-37-16-20-39(35)19-14-34(43)40-22-21-38(25-29-9-5-4-6-10-29)17-8-18-41(28(3)42)33-13-12-30(23-32(33)26-40)31-11-7-15-36-24-31/h4-7,9-13,15-16,20,23-24,27H,8,14,17-19,21-22,25-26H2,1-3H3.

What are the key properties of 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one has a molecular weight of 578.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 133073163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).